1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 229710
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c([nH]c2c1cccc2)C(N)C.Cl
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)N.Cl
• InChI: InChI=1S/C9H11N3.ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;/h2-6H,10H2,1H3,(H,11,12);1H
• InChIKey: HFHWHWCRHSKBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)ethanamine hydrochloride
• Synonyms: 1-(1H-benzimidazol-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 74461-35-1
• MDL Number: MFCD08445279
• PubChem SID: 164285620
• PubChem CID: 16247848

CALCULATED PROPERTIES

• Acid pKa: 11.417872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6076069
• LogD (pH = 7.4): 0.031311583
• Log P: 1.0272031
• Molar Refractivity: 47.2628 cm^3
• Polarizability: 19.90794 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%
• Salt Data: HCl